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39 #include "gromacs/utility/smalloc.h"
40 #include "types/commrec.h"
46 #include "nbnxn_cuda_data_mgmt.h"
49 #include "md_logging.h"
50 #include "pme_loadbal.h"
52 /* Parameters and setting for one PP-PME setup */
54 real rcut_coulomb; /* Coulomb cut-off */
55 real rlist; /* pair-list cut-off */
56 real rlistlong; /* LR pair-list cut-off */
57 int nstcalclr; /* frequency of evaluating long-range forces for group scheme */
58 real spacing; /* (largest) PME grid spacing */
59 ivec grid; /* the PME grid dimensions */
60 real grid_efficiency; /* ineffiency factor for non-uniform grids <= 1 */
61 real ewaldcoeff_q; /* Electrostatic Ewald coefficient */
62 real ewaldcoeff_lj; /* LJ Ewald coefficient, only for the call to send_switchgrid */
63 gmx_pme_t pmedata; /* the data structure used in the PME code */
64 int count; /* number of times this setup has been timed */
65 double cycles; /* the fastest time for this setup in cycles */
68 /* In the initial scan, step by grids that are at least a factor 0.8 coarser */
69 #define PME_LB_GRID_SCALE_FAC 0.8
70 /* In the initial scan, try to skip grids with uneven x/y/z spacing,
71 * checking if the "efficiency" is more than 5% worse than the previous grid.
73 #define PME_LB_GRID_EFFICIENCY_REL_FAC 1.05
74 /* Rerun up till 12% slower setups than the fastest up till now */
75 #define PME_LB_SLOW_FAC 1.12
76 /* If setups get more than 2% faster, do another round to avoid
77 * choosing a slower setup due to acceleration or fluctuations.
79 #define PME_LB_ACCEL_TOL 1.02
82 epmelblimNO, epmelblimBOX, epmelblimDD, epmelblimPMEGRID, epmelblimNR
85 const char *pmelblim_str[epmelblimNR] =
86 { "no", "box size", "domain decompostion", "PME grid restriction" };
88 struct pme_load_balancing {
89 int nstage; /* the current maximum number of stages */
91 real cut_spacing; /* the minimum cutoff / PME grid spacing ratio */
92 real rcut_vdw; /* Vdw cutoff (does not change) */
93 real rcut_coulomb_start; /* Initial electrostatics cutoff */
94 int nstcalclr_start; /* Initial electrostatics cutoff */
95 real rbuf_coulomb; /* the pairlist buffer size */
96 real rbuf_vdw; /* the pairlist buffer size */
97 matrix box_start; /* the initial simulation box */
98 int n; /* the count of setup as well as the allocation size */
99 pme_setup_t *setup; /* the PME+cutoff setups */
100 int cur; /* the current setup */
101 int fastest; /* fastest setup up till now */
102 int start; /* start of setup range to consider in stage>0 */
103 int end; /* end of setup range to consider in stage>0 */
104 int elimited; /* was the balancing limited, uses enum above */
105 int cutoff_scheme; /* Verlet or group cut-offs */
107 int stage; /* the current stage */
110 void pme_loadbal_init(pme_load_balancing_t *pme_lb_p,
111 const t_inputrec *ir, matrix box,
112 const interaction_const_t *ic,
115 pme_load_balancing_t pme_lb;
121 /* Any number of stages >= 2 is supported */
124 pme_lb->cutoff_scheme = ir->cutoff_scheme;
126 if (pme_lb->cutoff_scheme == ecutsVERLET)
128 pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
129 pme_lb->rbuf_vdw = pme_lb->rbuf_coulomb;
133 if (ic->rcoulomb > ic->rlist)
135 pme_lb->rbuf_coulomb = ic->rlistlong - ic->rcoulomb;
139 pme_lb->rbuf_coulomb = ic->rlist - ic->rcoulomb;
141 if (ic->rvdw > ic->rlist)
143 pme_lb->rbuf_vdw = ic->rlistlong - ic->rvdw;
147 pme_lb->rbuf_vdw = ic->rlist - ic->rvdw;
151 copy_mat(box, pme_lb->box_start);
152 if (ir->ePBC == epbcXY && ir->nwall == 2)
154 svmul(ir->wall_ewald_zfac, pme_lb->box_start[ZZ], pme_lb->box_start[ZZ]);
158 snew(pme_lb->setup, pme_lb->n);
160 pme_lb->rcut_vdw = ic->rvdw;
161 pme_lb->rcut_coulomb_start = ir->rcoulomb;
162 pme_lb->nstcalclr_start = ir->nstcalclr;
165 pme_lb->setup[0].rcut_coulomb = ic->rcoulomb;
166 pme_lb->setup[0].rlist = ic->rlist;
167 pme_lb->setup[0].rlistlong = ic->rlistlong;
168 pme_lb->setup[0].nstcalclr = ir->nstcalclr;
169 pme_lb->setup[0].grid[XX] = ir->nkx;
170 pme_lb->setup[0].grid[YY] = ir->nky;
171 pme_lb->setup[0].grid[ZZ] = ir->nkz;
172 pme_lb->setup[0].ewaldcoeff_q = ic->ewaldcoeff_q;
173 pme_lb->setup[0].ewaldcoeff_lj = ic->ewaldcoeff_lj;
175 pme_lb->setup[0].pmedata = pmedata;
178 for (d = 0; d < DIM; d++)
180 sp = norm(pme_lb->box_start[d])/pme_lb->setup[0].grid[d];
186 pme_lb->setup[0].spacing = spm;
188 if (ir->fourier_spacing > 0)
190 pme_lb->cut_spacing = ir->rcoulomb/ir->fourier_spacing;
194 pme_lb->cut_spacing = ir->rcoulomb/pme_lb->setup[0].spacing;
202 pme_lb->elimited = epmelblimNO;
207 static gmx_bool pme_loadbal_increase_cutoff(pme_load_balancing_t pme_lb,
209 const gmx_domdec_t *dd)
212 int npmenodes_x, npmenodes_y;
214 real tmpr_coulomb, tmpr_vdw;
218 /* Try to add a new setup with next larger cut-off to the list */
220 srenew(pme_lb->setup, pme_lb->n);
221 set = &pme_lb->setup[pme_lb->n-1];
224 get_pme_nnodes(dd, &npmenodes_x, &npmenodes_y);
229 /* Avoid infinite while loop, which can occur at the minimum grid size.
230 * Note that in practice load balancing will stop before this point.
231 * The factor 2.1 allows for the extreme case in which only grids
232 * of powers of 2 are allowed (the current code supports more grids).
242 clear_ivec(set->grid);
243 sp = calc_grid(NULL, pme_lb->box_start,
244 fac*pme_lb->setup[pme_lb->cur].spacing,
249 /* As here we can't easily check if one of the PME nodes
250 * uses threading, we do a conservative grid check.
251 * This means we can't use pme_order or less grid lines
252 * per PME node along x, which is not a strong restriction.
254 gmx_pme_check_restrictions(pme_order,
255 set->grid[XX], set->grid[YY], set->grid[ZZ],
256 npmenodes_x, npmenodes_y,
261 while (sp <= 1.001*pme_lb->setup[pme_lb->cur].spacing || !grid_ok);
263 set->rcut_coulomb = pme_lb->cut_spacing*sp;
265 if (pme_lb->cutoff_scheme == ecutsVERLET)
267 set->rlist = set->rcut_coulomb + pme_lb->rbuf_coulomb;
268 /* We dont use LR lists with Verlet, but this avoids if-statements in further checks */
269 set->rlistlong = set->rlist;
273 tmpr_coulomb = set->rcut_coulomb + pme_lb->rbuf_coulomb;
274 tmpr_vdw = pme_lb->rcut_vdw + pme_lb->rbuf_vdw;
275 set->rlist = min(tmpr_coulomb, tmpr_vdw);
276 set->rlistlong = max(tmpr_coulomb, tmpr_vdw);
278 /* Set the long-range update frequency */
279 if (set->rlist == set->rlistlong)
281 /* No long-range interactions if the short-/long-range cutoffs are identical */
284 else if (pme_lb->nstcalclr_start == 0 || pme_lb->nstcalclr_start == 1)
286 /* We were not doing long-range before, but now we are since rlist!=rlistlong */
291 /* We were already doing long-range interactions from the start */
292 if (pme_lb->rcut_vdw > pme_lb->rcut_coulomb_start)
294 /* We were originally doing long-range VdW-only interactions.
295 * If rvdw is still longer than rcoulomb we keep the original nstcalclr,
296 * but if the coulomb cutoff has become longer we should update the long-range
299 set->nstcalclr = (tmpr_vdw > tmpr_coulomb) ? pme_lb->nstcalclr_start : 1;
303 /* We were not doing any long-range interaction from the start,
304 * since it is not possible to do twin-range coulomb for the PME interaction.
312 /* The grid efficiency is the size wrt a grid with uniform x/y/z spacing */
313 set->grid_efficiency = 1;
314 for (d = 0; d < DIM; d++)
316 set->grid_efficiency *= (set->grid[d]*sp)/norm(pme_lb->box_start[d]);
318 /* The Ewald coefficient is inversly proportional to the cut-off */
320 pme_lb->setup[0].ewaldcoeff_q*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
321 /* We set ewaldcoeff_lj in set, even when LJ-PME is not used */
323 pme_lb->setup[0].ewaldcoeff_lj*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
330 fprintf(debug, "PME loadbal: grid %d %d %d, coulomb cutoff %f\n",
331 set->grid[XX], set->grid[YY], set->grid[ZZ], set->rcut_coulomb);
336 static void print_grid(FILE *fp_err, FILE *fp_log,
339 const pme_setup_t *set,
342 char buf[STRLEN], buft[STRLEN];
346 sprintf(buft, ": %.1f M-cycles", cycles*1e-6);
352 sprintf(buf, "%-11s%10s pme grid %d %d %d, coulomb cutoff %.3f%s",
354 desc, set->grid[XX], set->grid[YY], set->grid[ZZ], set->rcut_coulomb,
358 fprintf(fp_err, "\r%s\n", buf);
362 fprintf(fp_log, "%s\n", buf);
366 static int pme_loadbal_end(pme_load_balancing_t pme_lb)
368 /* In the initial stage only n is set; end is not set yet */
379 static void print_loadbal_limited(FILE *fp_err, FILE *fp_log,
381 pme_load_balancing_t pme_lb)
383 char buf[STRLEN], sbuf[22];
385 sprintf(buf, "step %4s: the %s limits the PME load balancing to a coulomb cut-off of %.3f",
386 gmx_step_str(step, sbuf),
387 pmelblim_str[pme_lb->elimited],
388 pme_lb->setup[pme_loadbal_end(pme_lb)-1].rcut_coulomb);
391 fprintf(fp_err, "\r%s\n", buf);
395 fprintf(fp_log, "%s\n", buf);
399 static void switch_to_stage1(pme_load_balancing_t pme_lb)
402 while (pme_lb->start+1 < pme_lb->n &&
403 (pme_lb->setup[pme_lb->start].count == 0 ||
404 pme_lb->setup[pme_lb->start].cycles >
405 pme_lb->setup[pme_lb->fastest].cycles*PME_LB_SLOW_FAC))
409 while (pme_lb->start > 0 && pme_lb->setup[pme_lb->start-1].cycles == 0)
414 pme_lb->end = pme_lb->n;
415 if (pme_lb->setup[pme_lb->end-1].count > 0 &&
416 pme_lb->setup[pme_lb->end-1].cycles >
417 pme_lb->setup[pme_lb->fastest].cycles*PME_LB_SLOW_FAC)
424 /* Next we want to choose setup pme_lb->start, but as we will increase
425 * pme_ln->cur by one right after returning, we subtract 1 here.
427 pme_lb->cur = pme_lb->start - 1;
430 gmx_bool pme_load_balance(pme_load_balancing_t pme_lb,
437 interaction_const_t *ic,
438 nonbonded_verlet_t *nbv,
445 char buf[STRLEN], sbuf[22];
447 gmx_bool bUsesSimpleTables = TRUE;
449 if (pme_lb->stage == pme_lb->nstage)
456 gmx_sumd(1, &cycles, cr);
457 cycles /= cr->nnodes;
460 set = &pme_lb->setup[pme_lb->cur];
463 rtab = ir->rlistlong + ir->tabext;
465 if (set->count % 2 == 1)
467 /* Skip the first cycle, because the first step after a switch
468 * is much slower due to allocation and/or caching effects.
473 sprintf(buf, "step %4s: ", gmx_step_str(step, sbuf));
474 print_grid(fp_err, fp_log, buf, "timed with", set, cycles);
478 set->cycles = cycles;
482 if (cycles*PME_LB_ACCEL_TOL < set->cycles &&
483 pme_lb->stage == pme_lb->nstage - 1)
485 /* The performance went up a lot (due to e.g. DD load balancing).
486 * Add a stage, keep the minima, but rescan all setups.
492 fprintf(debug, "The performance for grid %d %d %d went from %.3f to %.1f M-cycles, this is more than %f\n"
493 "Increased the number stages to %d"
494 " and ignoring the previous performance\n",
495 set->grid[XX], set->grid[YY], set->grid[ZZ],
496 cycles*1e-6, set->cycles*1e-6, PME_LB_ACCEL_TOL,
500 set->cycles = min(set->cycles, cycles);
503 if (set->cycles < pme_lb->setup[pme_lb->fastest].cycles)
505 pme_lb->fastest = pme_lb->cur;
507 if (DOMAINDECOMP(cr))
509 /* We found a new fastest setting, ensure that with subsequent
510 * shorter cut-off's the dynamic load balancing does not make
511 * the use of the current cut-off impossible. This solution is
512 * a trade-off, as the PME load balancing and DD domain size
513 * load balancing can interact in complex ways.
514 * With the Verlet kernels, DD load imbalance will usually be
515 * mainly due to bonded interaction imbalance, which will often
516 * quickly push the domain boundaries beyond the limit for the
517 * optimal, PME load balanced, cut-off. But it could be that
518 * better overal performance can be obtained with a slightly
519 * shorter cut-off and better DD load balancing.
521 change_dd_dlb_cutoff_limit(cr);
524 cycles_fast = pme_lb->setup[pme_lb->fastest].cycles;
526 /* Check in stage 0 if we should stop scanning grids.
527 * Stop when the time is more than SLOW_FAC longer than the fastest.
529 if (pme_lb->stage == 0 && pme_lb->cur > 0 &&
530 cycles > pme_lb->setup[pme_lb->fastest].cycles*PME_LB_SLOW_FAC)
532 pme_lb->n = pme_lb->cur + 1;
533 /* Done with scanning, go to stage 1 */
534 switch_to_stage1(pme_lb);
537 if (pme_lb->stage == 0)
541 gridsize_start = set->grid[XX]*set->grid[YY]*set->grid[ZZ];
545 if (pme_lb->cur+1 < pme_lb->n)
547 /* We had already generated the next setup */
552 /* Find the next setup */
553 OK = pme_loadbal_increase_cutoff(pme_lb, ir->pme_order, cr->dd);
557 pme_lb->elimited = epmelblimPMEGRID;
561 if (OK && ir->ePBC != epbcNONE)
563 OK = (sqr(pme_lb->setup[pme_lb->cur+1].rlistlong)
564 <= max_cutoff2(ir->ePBC, state->box));
567 pme_lb->elimited = epmelblimBOX;
575 if (DOMAINDECOMP(cr))
577 OK = change_dd_cutoff(cr, state, ir,
578 pme_lb->setup[pme_lb->cur].rlistlong);
581 /* Failed: do not use this setup */
583 pme_lb->elimited = epmelblimDD;
589 /* We hit the upper limit for the cut-off,
590 * the setup should not go further than cur.
592 pme_lb->n = pme_lb->cur + 1;
593 print_loadbal_limited(fp_err, fp_log, step, pme_lb);
594 /* Switch to the next stage */
595 switch_to_stage1(pme_lb);
599 !(pme_lb->setup[pme_lb->cur].grid[XX]*
600 pme_lb->setup[pme_lb->cur].grid[YY]*
601 pme_lb->setup[pme_lb->cur].grid[ZZ] <
602 gridsize_start*PME_LB_GRID_SCALE_FAC
604 pme_lb->setup[pme_lb->cur].grid_efficiency <
605 pme_lb->setup[pme_lb->cur-1].grid_efficiency*PME_LB_GRID_EFFICIENCY_REL_FAC));
608 if (pme_lb->stage > 0 && pme_lb->end == 1)
611 pme_lb->stage = pme_lb->nstage;
613 else if (pme_lb->stage > 0 && pme_lb->end > 1)
615 /* If stage = nstage-1:
616 * scan over all setups, rerunning only those setups
617 * which are not much slower than the fastest
624 if (pme_lb->cur == pme_lb->end)
627 pme_lb->cur = pme_lb->start;
630 while (pme_lb->stage == pme_lb->nstage - 1 &&
631 pme_lb->setup[pme_lb->cur].count > 0 &&
632 pme_lb->setup[pme_lb->cur].cycles > cycles_fast*PME_LB_SLOW_FAC);
634 if (pme_lb->stage == pme_lb->nstage)
636 /* We are done optimizing, use the fastest setup we found */
637 pme_lb->cur = pme_lb->fastest;
641 if (DOMAINDECOMP(cr) && pme_lb->stage > 0)
643 OK = change_dd_cutoff(cr, state, ir, pme_lb->setup[pme_lb->cur].rlistlong);
646 /* Failsafe solution */
647 if (pme_lb->cur > 1 && pme_lb->stage == pme_lb->nstage)
653 pme_lb->end = pme_lb->cur;
654 pme_lb->cur = pme_lb->start;
655 pme_lb->elimited = epmelblimDD;
656 print_loadbal_limited(fp_err, fp_log, step, pme_lb);
660 /* Change the Coulomb cut-off and the PME grid */
662 set = &pme_lb->setup[pme_lb->cur];
664 ic->rcoulomb = set->rcut_coulomb;
665 ic->rlist = set->rlist;
666 ic->rlistlong = set->rlistlong;
667 ir->nstcalclr = set->nstcalclr;
668 ic->ewaldcoeff_q = set->ewaldcoeff_q;
669 /* TODO: centralize the code that sets the potentials shifts */
670 if (ic->coulomb_modifier == eintmodPOTSHIFT)
672 ic->sh_ewald = gmx_erfc(ic->ewaldcoeff_q*ic->rcoulomb);
674 if (EVDW_PME(ic->vdwtype))
676 /* We have PME for both Coulomb and VdW, set rvdw equal to rcoulomb */
677 ic->rvdw = set->rcut_coulomb;
678 ic->ewaldcoeff_lj = set->ewaldcoeff_lj;
679 if (ic->vdw_modifier == eintmodPOTSHIFT)
683 ic->dispersion_shift.cpot = -pow(ic->rvdw, -6.0);
684 ic->repulsion_shift.cpot = -pow(ic->rvdw, -12.0);
685 ic->sh_invrc6 = -ic->dispersion_shift.cpot;
686 crc2 = sqr(ic->ewaldcoeff_lj*ic->rvdw);
687 ic->sh_lj_ewald = (exp(-crc2)*(1 + crc2 + 0.5*crc2*crc2) - 1)*pow(ic->rvdw, -6.0);
691 bUsesSimpleTables = uses_simple_tables(ir->cutoff_scheme, nbv, 0);
692 if (pme_lb->cutoff_scheme == ecutsVERLET &&
693 nbv->grp[0].kernel_type == nbnxnk8x8x8_CUDA)
695 nbnxn_cuda_pme_loadbal_update_param(nbv->cu_nbv, ic);
697 /* With tMPI + GPUs some ranks may be sharing GPU(s) and therefore
698 * also sharing texture references. To keep the code simple, we don't
699 * treat texture references as shared resources, but this means that
700 * the coulomb_tab texture ref will get updated by multiple threads.
701 * Hence, to ensure that the non-bonded kernels don't start before all
702 * texture binding operations are finished, we need to wait for all ranks
703 * to arrive here before continuing.
705 * Note that we could omit this barrier if GPUs are not shared (or
706 * texture objects are used), but as this is initialization code, there
707 * is not point in complicating things.
709 #ifdef GMX_THREAD_MPI
714 #endif /* GMX_THREAD_MPI */
717 /* Usually we won't need the simple tables with GPUs.
718 * But we do with hybrid acceleration and with free energy.
719 * To avoid bugs, we always re-initialize the simple tables here.
721 init_interaction_const_tables(NULL, ic, bUsesSimpleTables, rtab);
723 if (cr->duty & DUTY_PME)
725 if (pme_lb->setup[pme_lb->cur].pmedata == NULL)
727 /* Generate a new PME data structure,
728 * copying part of the old pointers.
730 gmx_pme_reinit(&set->pmedata,
731 cr, pme_lb->setup[0].pmedata, ir,
734 *pmedata = set->pmedata;
738 /* Tell our PME-only node to switch grid */
739 gmx_pme_send_switchgrid(cr, set->grid, set->ewaldcoeff_q, set->ewaldcoeff_lj);
744 print_grid(NULL, debug, "", "switched to", set, -1);
747 if (pme_lb->stage == pme_lb->nstage)
749 print_grid(fp_err, fp_log, "", "optimal", set, -1);
755 void restart_pme_loadbal(pme_load_balancing_t pme_lb, int n)
760 static int pme_grid_points(const pme_setup_t *setup)
762 return setup->grid[XX]*setup->grid[YY]*setup->grid[ZZ];
765 static real pme_loadbal_rlist(const pme_setup_t *setup)
767 /* With the group cut-off scheme we can have twin-range either
768 * for Coulomb or for VdW, so we need a check here.
769 * With the Verlet cut-off scheme rlist=rlistlong.
771 if (setup->rcut_coulomb > setup->rlist)
773 return setup->rlistlong;
781 static void print_pme_loadbal_setting(FILE *fplog,
783 const pme_setup_t *setup)
786 " %-7s %6.3f nm %6.3f nm %3d %3d %3d %5.3f nm %5.3f nm\n",
788 setup->rcut_coulomb, pme_loadbal_rlist(setup),
789 setup->grid[XX], setup->grid[YY], setup->grid[ZZ],
790 setup->spacing, 1/setup->ewaldcoeff_q);
793 static void print_pme_loadbal_settings(pme_load_balancing_t pme_lb,
796 gmx_bool bNonBondedOnGPU)
798 double pp_ratio, grid_ratio;
800 pp_ratio = pow(pme_loadbal_rlist(&pme_lb->setup[pme_lb->cur])/pme_loadbal_rlist(&pme_lb->setup[0]), 3.0);
801 grid_ratio = pme_grid_points(&pme_lb->setup[pme_lb->cur])/
802 (double)pme_grid_points(&pme_lb->setup[0]);
804 fprintf(fplog, "\n");
805 fprintf(fplog, " P P - P M E L O A D B A L A N C I N G\n");
806 fprintf(fplog, "\n");
807 /* Here we only warn when the optimal setting is the last one */
808 if (pme_lb->elimited != epmelblimNO &&
809 pme_lb->cur == pme_loadbal_end(pme_lb)-1)
811 fprintf(fplog, " NOTE: The PP/PME load balancing was limited by the %s,\n",
812 pmelblim_str[pme_lb->elimited]);
813 fprintf(fplog, " you might not have reached a good load balance.\n");
814 if (pme_lb->elimited == epmelblimDD)
816 fprintf(fplog, " Try different mdrun -dd settings or lower the -dds value.\n");
818 fprintf(fplog, "\n");
820 fprintf(fplog, " PP/PME load balancing changed the cut-off and PME settings:\n");
821 fprintf(fplog, " particle-particle PME\n");
822 fprintf(fplog, " rcoulomb rlist grid spacing 1/beta\n");
823 print_pme_loadbal_setting(fplog, "initial", &pme_lb->setup[0]);
824 print_pme_loadbal_setting(fplog, "final", &pme_lb->setup[pme_lb->cur]);
825 fprintf(fplog, " cost-ratio %4.2f %4.2f\n",
826 pp_ratio, grid_ratio);
827 fprintf(fplog, " (note that these numbers concern only part of the total PP and PME load)\n");
829 if (pp_ratio > 1.5 && !bNonBondedOnGPU)
831 md_print_warn(cr, fplog,
832 "NOTE: PME load balancing increased the non-bonded workload by more than 50%%.\n"
833 " For better performance use (more) PME nodes (mdrun -npme),\n"
834 " or in case you are beyond the scaling limit, use less nodes in total.\n");
838 fprintf(fplog, "\n");
842 void pme_loadbal_done(pme_load_balancing_t pme_lb,
843 t_commrec *cr, FILE *fplog,
844 gmx_bool bNonBondedOnGPU)
846 if (fplog != NULL && (pme_lb->cur > 0 || pme_lb->elimited != epmelblimNO))
848 print_pme_loadbal_settings(pme_lb, cr, fplog, bNonBondedOnGPU);
851 /* TODO: Here we should free all pointers in pme_lb,
852 * but as it contains pme data structures,
853 * we need to first make pme.c free all data.